2-(methylamino)-1-(pyridin-3-yl)ethan-1-ol dihydrochloride

• ChemBase ID: 278137
• Molecular Formular: C8H14Cl2N2O
• Molecular Mass: 225.11556
• Monoisotopic Mass: 224.04831844
• SMILES: c1(C(O)CNC)cnccc1.Cl.Cl
• Canonical SMILES: CNCC(c1cccnc1)O.Cl.Cl
• InChI: InChI=1S/C8H12N2O.2ClH/c1-9-6-8(11)7-3-2-4-10-5-7;;/h2-5,8-9,11H,6H2,1H3;2*1H
• InChIKey: YERINASCXLOMNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methylamino)-1-(pyridin-3-yl)ethan-1-ol dihydrochloride
• IUPAC Traditional name: 2-(methylamino)-1-(pyridin-3-yl)ethanol dihydrochloride
• Synonyms: 2-(methylamino)-1-(pyridin-3-yl)ethan-1-ol dihydrochloride

Database IDs

• MDL Number: MFCD20233465
• PubChem SID: 164334047
• PubChem CID: 54594831

CALCULATED PROPERTIES

• Acid pKa: 13.869996
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.4433084
• LogD (pH = 7.4): -2.1610014
• Log P: -0.31641272
• Molar Refractivity: 43.1116 cm^3
• Polarizability: 17.091648 Å^3
• Polar Surface Area: 45.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 176 - 178°C
• Hydrophobicity(logP): -0.918

Product Information

• Purity: 95%